(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-nitrophenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-2-cyclohexylacetyl]amino]pentanedioic acid

C60H85N11O24 — CID 73351587

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-nitrophenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-2-cyclohexylacetyl]amino]pentanedioic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)C1CCCCC1
InChIInChI=1S/C60H85N11O24/c1-4-31(2)49(67-56(88)42-13-8-28-69(42)58(90)38(20-25-46(77)78)65-54(86)40(62-43(72)22-27-48(81)82)30-33-14-16-35(17-15-33)71(94)95)59(91)70-29-9-12-41(70)55(87)64-37(19-24-45(75)76)53(85)63-36(18-23-44(73)74)52(84)61-32(3)51(83)68-50(34-10-6-5-7-11-34)57(89)66-39(60(92)93)21-26-47(79)80/h14-17,31-32,34,36-42,49-50H,4-13,18-30H2,1-3H3,(H,61,84)(H,62,72)(H,63,85)(H,64,87)(H,65,86)(H,66,89)(H,67,88)(H,68,83)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,92,93)/t31-,32-,36-,37-,38-,39-,40-,41-,42-,49-,50-/m0/s1
InChIKeyZBINITZNZIIQAF-TXYXAIGBSA-N
MW1344.39 g/mol
LogP-0.95
Rot. Bonds39

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-nitrophenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-2-cyclohexylacetyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-nitrophenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-2-cyclohexylacetyl]amino]pentanedioic acid (PubChem CID 73351587) has the molecular formula C60H85N11O24 and a molecular weight of 1344.39 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-nitrophenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-2-cyclohexylacetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-nitrophenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-2-cyclohexylacetyl]amino]pentanedioic acid
PubChem CID73351587
Molecular FormulaC60H85N11O24
Molecular Weight1344.39 g/mol
Exact Mass1343.58
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-nitrophenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-2-cyclohexylacetyl]amino]pentanedioic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)C1CCCCC1
InChIInChI=1S/C60H85N11O24/c1-4-31(2)49(67-56(88)42-13-8-28-69(42)58(90)38(20-25-46(77)78)65-54(86)40(62-43(72)22-27-48(81)82)30-33-14-16-35(17-15-33)71(94)95)59(91)70-29-9-12-41(70)55(87)64-37(19-24-45(75)76)53(85)63-36(18-23-44(73)74)52(84)61-32(3)51(83)68-50(34-10-6-5-7-11-34)57(89)66-39(60(92)93)21-26-47(79)80/h14-17,31-32,34,36-42,49-50H,4-13,18-30H2,1-3H3,(H,61,84)(H,62,72)(H,63,85)(H,64,87)(H,65,86)(H,66,89)(H,67,88)(H,68,83)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,92,93)/t31-,32-,36-,37-,38-,39-,40-,41-,42-,49-,50-/m0/s1
InChIKeyZBINITZNZIIQAF-TXYXAIGBSA-N
XLogP-0.95
TPSA540.36 Ų
H-Bond Donors14
H-Bond Acceptors18
Rotatable Bonds39
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001344.39
LogP ≤ 5-0.95
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-nitrophenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-2-cyclohexylacetyl]amino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-nitrophenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-2-cyclohexylacetyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-nitrophenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-2-cyclohexylacetyl]amino]pentanedioic acid (CID 73351587) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-nitrophenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-2-cyclohexylacetyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-nitrophenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-2-cyclohexylacetyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-nitrophenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-2-cyclohexylacetyl]amino]pentanedioic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)C1CCCCC1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-nitrophenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-2-cyclohexylacetyl]amino]pentanedioic acid?
The InChIKey is ZBINITZNZIIQAF-TXYXAIGBSA-N. The full InChI is InChI=1S/C60H85N11O24/c1-4-31(2)49(67-56(88)42-13-8-28-69(42)58(90)38(20-25-46(77)78)65-54(86)40(62-43(72)22-27-48(81)82)30-33-14-16-35(17-15-33)71(94)95)59(91)70-29-9-12-41(70)55(87)64-37(19-24-45(75)76)53(85)63-36(18-23-44(73)74)52(84)61-32(3)51(83)68-50(34-10-6-5-7-11-34)57(89)66-39(60(92)93)21-26-47(79)80/h14-17,31-32,34,36-42,49-50H,4-13,18-30H2,1-3H3,(H,61,84)(H,62,72)(H,63,85)(H,64,87)(H,65,86)(H,66,89)(H,67,88)(H,68,83)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,92,93)/t31-,32-,36-,37-,38-,39-,40-,41-,42-,49-,50-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-nitrophenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-2-cyclohexylacetyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-nitrophenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-2-cyclohexylacetyl]amino]pentanedioic acid has a molecular weight of 1344.39 g/mol, XLogP of -0.95, 39 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-nitrophenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-2-cyclohexylacetyl]amino]pentanedioic acid is sourced from PubChem (CID 73351587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).